CID 20692

N-methyleneglycinonitrile trimer

Structural Information

Molecular Formula

C₉H₁₂N₆

SMILES

C1N(CN(CN1CC#N)CC#N)CC#N

InChI

InChI=1S/C9H12N6/c10-1-4-13-7-14(5-2-11)9-15(8-13)6-3-12/h4-9H2

InChIKey

CTTRIWVSECLRDA-UHFFFAOYSA-N

Compound name

2-[3,5-bis(cyanomethyl)-1,3,5-triazinan-1-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 190
Patents: 204.11235 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.11963	197.3
[M+Na]+	227.10157	201.5
[M+NH4]+	222.14617	195.3
[M+K]+	243.07551	192.5
[M-H]-	203.10507	187.4
[M+Na-2H]-	225.08702	192.8
[M]+	204.11180	193.9
[M]-	204.11290	193.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe